3805-1340 Screening compound: 11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3805-1340 Screening compound: 11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3805-1340 Screening compound: 11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3805-1340
11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3805-1340

Molecular Formula

C20H17N3O5 (C20 H17 N3 O5)

Compound Name

11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(6-nitro-2H-13-benzodioxol-5-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

[O-][N+](c1c(C2Nc(cccc3)c3NC(CCC3)=C2C3=O)cc2OCOc2c1)=O

InChI

InChI=1S/C20H17N3O5/c24-16-7-3-6-14-19(16)20(22-13-5-2-1-4-12(13)21-14)11-8-17-18(28-10-27-17)9-15(11)23(25)26/h1-2,4-5,8-9,20-22H,3,6-7,10H2/t20-/m0/s1

InChI Key

SSJRBQPNYMQLJB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02917525

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.266

Distribution Coefficient, logD

3.262

Water Solubility, LogSw

-3.70

Polar Surface Area

86.944

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

3805-1340 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3805-1340 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3805-1340?
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What is the minimum amount of 3805-1340 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3805-1340
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3805-1340
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3805-1340 available by request